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{
"id": "mp-753972",
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"structure_string": "Li4 Ti2 Ni3 Sn3 O16\n1.0\n3.050035 5.185247 0.000000\n-3.050035 5.185247 0.000000\n0.000000 0.357998 9.624933\nLi Ti Ni Sn O\n4 2 3 3 16\ndirect\n0.677188 0.677188 0.890746 Li\n0.979517 0.979517 0.989415 Li\n0.987500 0.987500 0.500564 Li\n0.333063 0.333063 0.402680 Li\n0.676451 0.676451 0.494177 Ti\n0.358056 0.358056 0.986084 Ti\n0.829074 0.829074 0.216597 Ni\n0.659474 0.175979 0.714352 Ni\n0.175979 0.659474 0.714352 Ni\n0.832419 0.339250 0.213665 Sn\n0.339250 0.832419 0.213665 Sn\n0.169694 0.169694 0.714847 Sn\n0.829369 0.324037 0.597439 O\n0.512189 0.512189 0.342539 O\n0.673434 0.673434 0.098222 O\n0.993827 0.993827 0.313425 O\n0.985529 0.985529 0.802010 O\n0.324037 0.829369 0.597439 O\n0.958791 0.512050 0.353089 O\n0.512050 0.958791 0.353089 O\n0.163871 0.163871 0.086362 O\n0.819236 0.819236 0.591337 O\n0.490737 0.046496 0.839134 O\n0.046496 0.490737 0.839134 O\n0.348142 0.348142 0.611488 O\n0.658776 0.176198 0.091233 O\n0.487142 0.487142 0.849607 O\n0.176198 0.658776 0.091233 O\n",
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},
{
"id": "mp-753973",
"created_at": "2022-09-04T14:42:44.451486Z",
"structure_string": "Li2 Sn2 P4 O14\n1.0\n8.950882 0.000000 0.000000\n0.000000 5.068981 0.000000\n0.000000 2.358015 6.797876\nLi Sn P O\n2 2 4 14\ndirect\n0.205871 0.797941 0.662141 Li\n0.705871 0.202059 0.337859 Li\n0.559320 0.785772 0.733666 Sn\n0.059320 0.214228 0.266334 Sn\n0.875124 0.603944 0.535576 P\n0.267796 0.788770 0.076751 P\n0.767796 0.211230 0.923249 P\n0.375124 0.396056 0.464424 P\n0.741657 0.949724 0.867355 O\n0.346127 0.852737 0.876231 O\n0.019481 0.777671 0.507296 O\n0.731867 0.783049 0.507448 O\n0.369269 0.587891 0.590719 O\n0.623263 0.374909 0.927038 O\n0.883570 0.411977 0.765803 O\n0.383570 0.588023 0.234197 O\n0.123263 0.625091 0.072962 O\n0.869269 0.412109 0.409281 O\n0.231867 0.216951 0.492552 O\n0.519481 0.222329 0.492704 O\n0.846127 0.147263 0.123769 O\n0.241657 0.050276 0.132645 O\n",
"nsites": 22,
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"elements": [
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"density": 3.2259151542601114,
"density_atomic": 0.07132847637004476,
"volume": 308.432215569365,
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"formula_full": "Li2 Sn2 P4 O14",
"formula_reduced": "LiSnP2O7",
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"spacegroup": 4
},
{
"id": "mp-753974",
"created_at": "2022-09-04T14:41:18.020538Z",
"structure_string": "Li16 Cr2 S12\n1.0\n3.425881 -5.933800 0.000000\n3.425881 5.933800 0.000000\n0.000000 0.000000 13.370799\nLi Cr S\n16 2 12\ndirect\n0.000000 0.685452 0.765712 Li\n0.000000 0.621037 0.130157 Li\n0.000000 0.378963 0.630157 Li\n0.000000 0.314548 0.265712 Li\n0.333333 0.666667 0.402900 Li\n0.333333 0.666667 0.902900 Li\n0.314548 0.314548 0.765712 Li\n0.378963 0.378963 0.130157 Li\n0.621037 0.621037 0.630157 Li\n0.314548 0.000000 0.265712 Li\n0.685452 0.685452 0.265712 Li\n0.378963 0.000000 0.630157 Li\n0.666667 0.333333 0.902900 Li\n0.666667 0.333333 0.402900 Li\n0.621037 0.000000 0.130157 Li\n0.685452 0.000000 0.765712 Li\n0.000000 0.000000 0.998585 Cr\n0.000000 0.000000 0.498585 Cr\n0.000000 0.695202 0.950736 S\n0.000000 0.304798 0.450736 S\n0.333333 0.666667 0.217866 S\n0.000000 0.000000 0.165784 S\n0.000000 0.000000 0.665784 S\n0.333333 0.666667 0.717866 S\n0.304798 0.304798 0.950736 S\n0.304798 0.000000 0.450736 S\n0.695202 0.695202 0.450736 S\n0.666667 0.333333 0.717866 S\n0.666667 0.333333 0.217866 S\n0.695202 0.000000 0.950736 S\n",
"nsites": 30,
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"elements": [
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],
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"density": 1.832244570945452,
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"volume": 543.6163791356711,
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"formula_full": "Li16 Cr2 S12",
"formula_reduced": "Li8CrS6",
"formula_anonymous": "AB6C8",
"energy": -140.33554969,
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},
{
"id": "mp-753975",
"created_at": "2022-09-04T14:39:15.844944Z",
"structure_string": "Dy2 Bi7 O14\n1.0\n1.959538 10.403095 0.000000\n-1.959538 10.403095 0.000000\n0.000000 4.413407 9.531243\nDy Bi O\n2 7 14\ndirect\n0.004714 0.004714 0.999161 Dy\n0.668416 0.668416 0.979774 Dy\n0.510808 0.510808 0.692503 Bi\n0.155052 0.155052 0.328631 Bi\n0.180012 0.180012 0.681630 Bi\n0.820845 0.820845 0.312788 Bi\n0.329810 0.329810 0.011377 Bi\n0.842790 0.842790 0.673009 Bi\n0.487453 0.487453 0.315250 Bi\n0.542288 0.542288 0.093714 O\n0.050125 0.050125 0.327611 O\n0.065525 0.065525 0.737761 O\n0.200578 0.200578 0.100084 O\n0.666897 0.666897 0.413111 O\n0.710692 0.710692 0.740939 O\n0.132586 0.132586 0.911445 O\n0.866687 0.866687 0.085195 O\n0.289252 0.289252 0.251660 O\n0.789222 0.789222 0.898202 O\n0.936226 0.936226 0.252907 O\n0.336823 0.336823 0.581898 O\n0.942561 0.942561 0.696406 O\n0.470651 0.470651 0.914945 O\n",
"nsites": 23,
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"elements": [
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],
"chemical_system": "Bi-Dy-O",
"density": 8.597057918445296,
"density_atomic": 0.05918777905929769,
"volume": 388.59373278658234,
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"formula_full": "Dy2 Bi7 O14",
"formula_reduced": "Dy2(BiO2)7",
"formula_anonymous": "A2B7C14",
"energy": -153.23817321,
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"updated_at": "2021-11-28T01:34:29.752000Z",
"spacegroup": 8
},
{
"id": "mp-753976",
"created_at": "2022-09-04T14:47:25.495219Z",
"structure_string": "Gd2 As2 O8\n1.0\n5.586587 0.000000 0.000000\n0.000000 5.586587 0.000000\n0.000000 0.000000 4.765542\nGd As O\n2 2 8\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.500000 Gd\n0.000000 0.500000 0.000000 As\n0.500000 0.000000 0.000000 As\n0.168439 0.331561 0.762887 O\n0.831561 0.331561 0.237113 O\n0.831561 0.668439 0.762887 O\n0.331561 0.831561 0.762887 O\n0.168439 0.668439 0.237113 O\n0.668439 0.831561 0.237113 O\n0.668439 0.168439 0.762887 O\n0.331561 0.168439 0.237113 O\n",
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],
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"density": 6.613228840760308,
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"volume": 148.7323480755665,
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"formula_full": "Gd2 As2 O8",
"formula_reduced": "GdAsO4",
"formula_anonymous": "ABC4",
"energy": -110.03808819999998,
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"updated_at": "2021-11-28T01:38:07.126000Z",
"spacegroup": 125
},
{
"id": "mp-753977",
"created_at": "2022-09-04T14:44:20.611895Z",
"structure_string": "Li8 Mn6 O4 F12\n1.0\n6.187781 0.191419 0.159545\n-1.539690 4.480679 -5.082834\n1.877703 6.361266 5.058726\nLi Mn O F\n8 6 4 12\ndirect\n0.997943 0.999781 0.023806 Li\n0.997893 0.499884 0.523805 Li\n0.252044 0.750125 0.726600 Li\n0.251882 0.250191 0.226578 Li\n0.470330 0.492616 0.476609 Li\n0.470313 0.992567 0.976491 Li\n0.780133 0.757489 0.773808 Li\n0.780038 0.257433 0.273812 Li\n0.124847 0.625140 0.125110 Mn\n0.362741 0.880029 0.362266 Mn\n0.886920 0.370032 0.888084 Mn\n0.124951 0.125291 0.625093 Mn\n0.363528 0.380045 0.862396 Mn\n0.886296 0.869930 0.387943 Mn\n0.185675 0.917564 0.182238 O\n0.186504 0.417824 0.682522 O\n0.064357 0.833258 0.567465 O\n0.064259 0.333136 0.067762 O\n0.295348 0.057020 0.819526 F\n0.295212 0.557054 0.319592 F\n0.954695 0.192310 0.428690 F\n0.954717 0.692439 0.928725 F\n0.438607 0.206608 0.400208 F\n0.438860 0.706668 0.900060 F\n0.811252 0.042166 0.850128 F\n0.811087 0.541612 0.350423 F\n0.712338 0.967009 0.213391 F\n0.712984 0.466933 0.713640 F\n0.537141 0.783986 0.536620 F\n0.537105 0.283858 0.036613 F\n",
"nsites": 30,
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],
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"density": 3.335675863741678,
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"formula_full": "Li8 Mn6 O4 F12",
"formula_reduced": "Li4Mn3(OF3)2",
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},
{
"id": "mp-753978",
"created_at": "2022-09-04T14:41:24.509771Z",
"structure_string": "Li2 Fe1 Ni3 O8\n1.0\n2.861016 5.103105 0.000000\n-2.861016 5.103105 0.000000\n0.000000 3.312477 4.836404\nLi Fe Ni O\n2 1 3 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.723048 0.723048 0.796774 O\n0.252877 0.748935 0.785451 O\n0.748935 0.252877 0.785451 O\n0.226369 0.226369 0.787098 O\n0.773631 0.773631 0.212902 O\n0.251065 0.747123 0.214549 O\n0.747123 0.251065 0.214549 O\n0.276952 0.276952 0.203226 O\n",
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],
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"volume": 141.22362606142914,
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"formula_full": "Li2 Fe1 Ni3 O8",
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"energy": -87.17857359,
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"updated_at": "2021-11-28T01:35:25.416000Z",
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},
{
"id": "mp-753979",
"created_at": "2022-09-04T14:44:29.731633Z",
"structure_string": "Sn4 P4 O14\n1.0\n7.144997 0.000000 0.000000\n3.354493 6.485129 0.000000\n1.171910 0.587649 7.187163\nSn P O\n4 4 14\ndirect\n0.092800 0.239990 0.171725 Sn\n0.297455 0.620191 0.327613 Sn\n0.702545 0.379809 0.672387 Sn\n0.907200 0.760010 0.828275 Sn\n0.217410 0.251764 0.664166 P\n0.644534 0.174392 0.145073 P\n0.355466 0.825608 0.854927 P\n0.782590 0.748236 0.335834 P\n0.088574 0.228701 0.527027 O\n0.061402 0.363530 0.832512 O\n0.384342 0.024305 0.744374 O\n0.414580 0.346471 0.141531 O\n0.359175 0.354474 0.576989 O\n0.249087 0.888666 0.051005 O\n0.226529 0.769302 0.744279 O\n0.773471 0.230698 0.255721 O\n0.750913 0.111334 0.948995 O\n0.640825 0.645526 0.423011 O\n0.585420 0.653529 0.858469 O\n0.615658 0.975695 0.255626 O\n0.938598 0.636470 0.167488 O\n0.911426 0.771299 0.472973 O\n",
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"volume": 333.0260180480103,
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"formula_full": "Sn4 P4 O14",
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{
"id": "mp-753980",
"created_at": "2022-09-04T14:46:30.509599Z",
"structure_string": "Li4 Mn2 Te1 W1 O12\n1.0\n5.323987 -0.036325 -0.025478\n5.856556 8.894340 -0.051299\n5.856240 6.011923 4.134470\nLi Mn Te W O\n4 2 1 1 12\ndirect\n0.290593 0.005901 0.278851 Li\n0.281067 0.494403 0.292874 Li\n0.782483 0.998262 0.789090 Li\n0.788358 0.501249 0.782799 Li\n0.500491 0.000686 0.500999 Mn\n0.502850 0.499129 0.501476 Mn\n0.000468 0.501357 0.999328 Te\n0.001887 0.998936 0.002215 W\n0.377125 0.303020 0.119856 O\n0.240880 0.114935 0.630734 O\n0.132589 0.315511 0.734040 O\n0.872784 0.198703 0.226602 O\n0.367032 0.802774 0.132878 O\n0.729473 0.370762 0.378325 O\n0.231478 0.628001 0.620601 O\n0.631293 0.187065 0.862111 O\n0.120119 0.823117 0.732799 O\n0.863669 0.691943 0.244563 O\n0.735829 0.883617 0.365927 O\n0.620733 0.680628 0.875135 O\n",
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{
"id": "mp-753981",
"created_at": "2022-09-04T14:42:47.283107Z",
"structure_string": "Li2 Mn7 F18\n1.0\n7.226077 0.000000 0.000000\n-3.485001 6.832353 0.000000\n-0.449077 -1.205633 7.800481\nLi Mn F\n2 7 18\ndirect\n0.365400 0.849953 0.571972 Li\n0.634600 0.150047 0.428028 Li\n0.217273 0.887896 0.177293 Mn\n0.000000 0.000000 0.500000 Mn\n0.185497 0.394519 0.212760 Mn\n0.383290 0.267267 0.873697 Mn\n0.616710 0.732733 0.126303 Mn\n0.814503 0.605481 0.787240 Mn\n0.782727 0.112104 0.822707 Mn\n0.075733 0.744739 0.928501 F\n0.162254 0.646183 0.301914 F\n0.064555 0.260726 0.400595 F\n0.080132 0.138855 0.752285 F\n0.310601 0.505221 0.004924 F\n0.541035 0.961617 0.201849 F\n0.468940 0.545431 0.315983 F\n0.276549 0.166956 0.106968 F\n0.683956 0.967127 0.551138 F\n0.316044 0.032873 0.448862 F\n0.723451 0.833044 0.893032 F\n0.531060 0.454569 0.684017 F\n0.458965 0.038383 0.798151 F\n0.689399 0.494779 0.995076 F\n0.919868 0.861145 0.247715 F\n0.935445 0.739274 0.599405 F\n0.837746 0.353817 0.698086 F\n0.924267 0.255261 0.071499 F\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.1925133584040966,
"density_atomic": 0.07010831015228255,
"volume": 385.1183966829779,
"volume_molar": 8.589767385520037,
"formula_full": "Li2 Mn7 F18",
"formula_reduced": "Li2Mn7F18",
"formula_anonymous": "A2B7C18",
"energy": -180.12368178,
"energy_per_atom": -6.671247473333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.13168178,
"band_gap": 0.6911,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 33.0076876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.382000Z",
"spacegroup": 2
},
{
"id": "mp-753982",
"created_at": "2022-09-04T14:47:13.280783Z",
"structure_string": "Li3 Cr1 S4\n1.0\n5.938776 0.000000 0.000000\n0.000000 5.938776 0.000000\n0.000000 0.000000 5.938776\nLi Cr S\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Cr\n0.207437 0.207437 0.207437 S\n0.207437 0.792563 0.792563 S\n0.792563 0.207437 0.792563 S\n0.792563 0.792563 0.207437 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Cr",
"S"
],
"chemical_system": "Cr-Li-S",
"density": 1.5941353627731547,
"density_atomic": 0.03819435256446321,
"volume": 209.45504931646255,
"volume_molar": 15.767097373455993,
"formula_full": "Li3 Cr1 S4",
"formula_reduced": "Li3CrS4",
"formula_anonymous": "AB3C4",
"energy": -41.30592562,
"energy_per_atom": -5.1632407025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.29392562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0005004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.559000Z",
"spacegroup": 215
},
{
"id": "mp-753983",
"created_at": "2022-09-04T14:39:44.974457Z",
"structure_string": "In4 Hg2 O8\n1.0\n0.000000 4.713343 4.713343\n4.713343 0.000000 4.713343\n4.713343 4.713343 0.000000\nIn Hg O\n4 2 8\ndirect\n0.125000 0.125000 0.625000 In\n0.125000 0.625000 0.125000 In\n0.625000 0.125000 0.125000 In\n0.125000 0.125000 0.125000 In\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n0.890642 0.890642 0.890642 O\n0.328073 0.890642 0.890642 O\n0.359358 0.359358 0.921927 O\n0.359358 0.921927 0.359358 O\n0.890642 0.328073 0.890642 O\n0.890642 0.890642 0.328073 O\n0.921927 0.359358 0.359358 O\n0.359358 0.359358 0.359358 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"In",
"Hg",
"O"
],
"chemical_system": "Hg-In-O",
"density": 7.837642336688878,
"density_atomic": 0.06685146111207718,
"volume": 209.41950657636116,
"volume_molar": 9.008241046375662,
"formula_full": "In4 Hg2 O8",
"formula_reduced": "In2HgO4",
"formula_anonymous": "AB2C4",
"energy": -73.6432651,
"energy_per_atom": -5.260233221428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.1472651,
"band_gap": 0.1462000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.060000Z",
"spacegroup": 227
}
]
}